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Compound Detail

CHEMBL178711

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c1cncc(-c2ccc(CNCc3ccc(-c4cccnc4)s3)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178711
Phase Preclinical
Structure Type MOL
InChI Key CKCZUAVVHJHNJY-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
5.22
ALogP
5
HBA
1
HBD
37.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3S2
MW 363.51
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.07

Activity Summary

IC50 12 meas. best 6.68
Ki 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.68 6.68 210.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.15 6.15 710.0 2
Cytochrome P450 2E1
CHEMBL5281
 IC50 6.07 6.07 860.0 2
Cytochrome P450 2A6
CHEMBL5282
 Ki 5.92 5.92 1200.0 2
Cytochrome P450 2A6
CHEMBL5282
 IC50 5.13 5.13 7400.0 2
Cytochrome P450 2B6
CHEMBL4729
 IC50 5.05 5.05 9000.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 4.89 4.89 12900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2C19 IC50 = 210.0 nM 6.68 Inhibitory concentration value against human cytochrome P-450 2C19 15634016
Cytochrome P450 2C19 IC50 = 210.0 nM 6.68 Inhibition of human CYP2C19 assessed as reduction in specific vivid-blue substra... -
Cytochrome P450 2C9 IC50 = 710.0 nM 6.15 Inhibitory concentration against human cytochrome P-450 2C9 15634016
Cytochrome P450 2C9 IC50 = 710.0 nM 6.15 Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2E1 IC50 = 860.0 nM 6.07 Inhibitory concentration value against human cytochrome P-450 2E1 15634016
Cytochrome P450 2E1 IC50 = 860.0 nM 6.07 Inhibition of human CYP2E1 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2A6 Ki = 1200.0 nM 5.92 Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 Ki = 1200.0 nM 5.92 Inhibition of human CYP2A6 expressed in insect cell membranes assessed as reduct... -
Cytochrome P450 2A6 IC50 = 7400.0 nM 5.13 Inhibitory concentration value against human cytochrome P-450 2A6 15634016
Cytochrome P450 2A6 IC50 = 7440.0 nM 5.13 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -
Cytochrome P450 2B6 IC50 = 9000.0 nM 5.05 Inhibitory concentration value against human cytochrome P-450 2B6 15634016
Cytochrome P450 2B6 IC50 = 9000.0 nM 5.05 Inhibition of human CYP2B6 assessed as reduction in specific vivid-blue substrat... -
Cytochrome P450 2D6 IC50 = 12900.0 nM 4.89 Inhibitory concentration value against human cytochrome P-450 2D6 15634016
Cytochrome P450 2D6 IC50 = 12900.0 nM 4.89 Inhibition of human CYP2D6 assessed as reduction in specific vivid-blue substrat... -

Literature References

PubMed DOI Target Context # Activities
15634016 10.1021/jm049696n ADMET 6
15634016 10.1021/jm049696n Cytochrome P450 2A6 2
15634016 10.1021/jm049696n Cytochrome P450 3A4 1
15634016 10.1021/jm049696n Cytochrome P450 2E1 1
15634016 10.1021/jm049696n Cytochrome P450 2B6 1
15634016 10.1021/jm049696n Cytochrome P450 2C9 1
15634016 10.1021/jm049696n Cytochrome P450 2C19 1
15634016 10.1021/jm049696n Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine